Studying organic reaction mechanisms using quantum chemical methods requires from the
researcher an extensive knowledge of both organic chemistry and first-principles …

Being able to predict the course of arbitrary chemical reactions is essential to the theory and
applications of organic chemistry. Approaches to the reaction prediction problems can be …

Proposing reasonable mechanisms and predicting the course of chemical reactions is
important to the practice of organic chemistry. Approaches to reaction prediction have …

Quantum chemical calculations have been used in the development of synthetic
methodologies to analyze the reaction mechanisms of the developed reactions. Their ability …

Understanding the mechanisms of chemical reactions, especially catalysis, has been an
important and active area of computational organic chemistry, and close collaborations …

Machine learning (ML) and quantum mechanical (QM) methods can be used in two-way
synergy to build chemical reaction expert systems. The proposed ML approach identifies …

Reaction times, activation energies, branching ratios, yields, and many other quantitative
attributes are important for precise organic syntheses and generating detailed reaction …

Computational power and quantum chemical methods have improved immensely since
computers were first applied to the study of reactivity, but the de novo prediction of chemical …

Mechanism is a core chemical concept that has vital implications for reaction rate, efficiency
and selectivity. The discovery of mechanism is not easy due to the great diversity of possible …

As more data are introduced in the building of models of chemical reactivity, the mechanistic
component can be reduced until 'big data'applications are reached. These methods no …